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Title: Materials Data on KH3C2S2O by Materials Project

Abstract

KC2H3S2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six S2- and two equivalent O2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.50 Å. There are one shorter (2.85 Å) and one longer (3.21 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to seven S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.29–3.88 Å. The K–O bond length is 2.92 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.24–3.65 Å. The K–O bond length is 2.81 Å. There are six inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the second C1+ site, C1+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–Hmore » bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.69 Å) and one longer (1.70 Å) C–S bond length. The C–O bond length is 1.37 Å. In the fourth C1+ site, C1+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C1+ site, C1+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.68 Å) and one longer (1.70 Å) C–S bond length. The C–O bond length is 1.37 Å. In the sixth C1+ site, C1+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.69 Å) and one longer (1.70 Å) C–S bond length. The C–O bond length is 1.36 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four K1+ and one C1+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one C1+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two K1+ and one C1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one C1+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one C1+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two K1+ and one C1+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C1+ atoms.« less

Publication Date:
Other Number(s):
mp-555919
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; KH3C2S2O; C-H-K-O-S
OSTI Identifier:
1269060
DOI:
10.17188/1269060

Citation Formats

The Materials Project. Materials Data on KH3C2S2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1269060.
The Materials Project. Materials Data on KH3C2S2O by Materials Project. United States. doi:10.17188/1269060.
The Materials Project. 2020. "Materials Data on KH3C2S2O by Materials Project". United States. doi:10.17188/1269060. https://www.osti.gov/servlets/purl/1269060. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1269060,
title = {Materials Data on KH3C2S2O by Materials Project},
author = {The Materials Project},
abstractNote = {KC2H3S2O crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 8-coordinate geometry to six S2- and two equivalent O2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.50 Å. There are one shorter (2.85 Å) and one longer (3.21 Å) K–O bond lengths. In the second K1+ site, K1+ is bonded in a 8-coordinate geometry to seven S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.29–3.88 Å. The K–O bond length is 2.92 Å. In the third K1+ site, K1+ is bonded in a 1-coordinate geometry to six S2- and one O2- atom. There are a spread of K–S bond distances ranging from 3.24–3.65 Å. The K–O bond length is 2.81 Å. There are six inequivalent C1+ sites. In the first C1+ site, C1+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the second C1+ site, C1+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the third C1+ site, C1+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.69 Å) and one longer (1.70 Å) C–S bond length. The C–O bond length is 1.37 Å. In the fourth C1+ site, C1+ is bonded in a tetrahedral geometry to three H1+ and one O2- atom. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.45 Å. In the fifth C1+ site, C1+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.68 Å) and one longer (1.70 Å) C–S bond length. The C–O bond length is 1.37 Å. In the sixth C1+ site, C1+ is bonded in a distorted single-bond geometry to two S2- and one O2- atom. There is one shorter (1.69 Å) and one longer (1.70 Å) C–S bond length. The C–O bond length is 1.36 Å. There are nine inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C1+ atom. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to four K1+ and one C1+ atom. In the second S2- site, S2- is bonded in a 1-coordinate geometry to four K1+ and one C1+ atom. In the third S2- site, S2- is bonded in a 3-coordinate geometry to two K1+ and one C1+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four K1+ and one C1+ atom. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three K1+ and one C1+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two K1+ and one C1+ atom. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C1+ atoms. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two equivalent K1+ and two C1+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one K1+ and two C1+ atoms.},
doi = {10.17188/1269060},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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